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Mg(InNi)6

Alexandria ALEX

Alex-ID: agm006097366 · Space group: Immm (#71)

Basic Information

Formula
Mg(InNi)6
Alex-ID
agm006097366
Elements
3
Sites
13
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
216.06
ų
Cell a
5.2953
Å
Cell b
6.9165
Å
Cell c
6.9165
Å
α angle
79.79
°
β angle
67.49
°
γ angle
67.49
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg(InNi)6
Mg
1.00 · 7.7%
In
6.00 · 46.2%
Ni
6.00 · 46.2%

Energy & Stability

Energy above hull
0.0565
eV/atom
Formation energy
-0.1165
eV/atom
Corrected total energy
-54.4309
eV
Raw total energy
-54.4309
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0041
eV
DOS at Fermi level
7.5535
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB6C6_7_spg71

Decomposition

MgInNi InNi

Computed at

2023-08-07 15:28:54.337182

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006097366).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm006097366
data_agm006097366
_cell_length_a     5.29532
_cell_length_b     6.91652
_cell_length_c     6.91652
_cell_angle_alpha  79.79267
_cell_angle_beta   67.49262
_cell_angle_gamma  67.49261
_cell_volume       216.05873
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Mg1 Mg 0.00000 0.00000 0.00000 1.00000
  In1 In 0.33677 0.66323 0.66323 1.00000
  In2 In 0.66323 0.33677 0.33677 1.00000
  In3 In 0.00000 0.31975 0.68025 1.00000
  In4 In 1.00000 0.68025 0.31975 1.00000
  In5 In 0.32949 0.17051 0.17051 1.00000
  In6 In 0.67051 0.82949 0.82949 1.00000
  Ni1 Ni 0.00000 0.50000 0.00000 1.00000
  Ni2 Ni 0.50000 0.50000 0.00000 1.00000
  Ni3 Ni 0.00000 0.00000 0.50000 1.00000
  Ni4 Ni 0.50000 0.00000 0.50000 1.00000
  Ni5 Ni 0.50000 0.75517 0.24483 1.00000
  Ni6 Ni 0.50000 0.24483 0.75517 1.00000
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